Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
stable
|
Last change
on this file since 48eab8 was eb1efe, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Extended LevMartester to fit a Tersoff potential to the first order fragments.
- this required adding a globalid to argument_t for the triplefunction to work,
i.e. in order to get at possible neighbouring atoms and their distances. This
requires some global information.
- TESTFIX: We don't need static variable CurrentConfiguration in
ManyBodyPotential_TersoffTest anymore as we have the index to the current
configuration now stored in each argument_t.
|
-
Property mode
set to
100644
|
|
File size:
1.3 KB
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| Rev | Line | |
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| [ffc368] | 1 | /*
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| 2 | * ManyBodyPotential_TersoffUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Oct 04, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_
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| 9 | #define MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include <cppunit/extensions/HelperMacros.h>
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| 18 |
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| 19 | #include <vector>
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| 20 |
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| 21 | #include "LinearAlgebra/Vector.hpp"
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| 22 |
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| 23 | #include "FunctionApproximation/FunctionModel.hpp"
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| 24 |
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| 25 | class ManyBodyPotential_Tersoff;
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| 26 |
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| 27 | /********************************************** Test classes **************************************/
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| 28 |
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| 29 | class ManyBodyPotential_TersoffTest : public CppUnit::TestFixture
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| 30 | {
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| 31 | CPPUNIT_TEST_SUITE( ManyBodyPotential_TersoffTest) ;
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| 32 | CPPUNIT_TEST ( operatorTest );
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| 33 | CPPUNIT_TEST ( derivativeTest );
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| 34 | CPPUNIT_TEST ( parameter_derivativeTest );
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| 35 | CPPUNIT_TEST_SUITE_END();
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| 36 |
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| 37 | public:
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| 38 | void setUp();
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| 39 | void tearDown();
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| 40 | void operatorTest();
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| 41 | void derivativeTest();
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| 42 | void parameter_derivativeTest();
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| 43 |
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| 44 | typedef std::vector<Vector> configuration_t;
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| 45 | typedef std::vector<configuration_t> configurations_t;
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| 46 | static configurations_t configurations;
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| 47 | private:
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| 48 | FunctionModel::parameters_t params;
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| 49 | typedef std::vector<double> data_t;
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| 50 | data_t output;
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| 51 | };
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| 52 |
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| 53 | #endif /* MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_ */
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